N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine

C36H36Cl2F6N4O2 — CID 161032958

IUPACN-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
SMILESCc1cc(C(=O)NCCC(=O)Nc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cc1cc(CNCCCNc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O2.C18H20ClF3N2/c1-11-8-12(10-13(9-11)18(20,21)22)17(26)23-7-6-16(25)24-15-4-2-14(19)3-5-15;1-13-9-14(11-15(10-13)18(20,21)22)12-23-7-2-8-24-17-5-3-16(19)4-6-17/h2-5,8-10H,6-7H2,1H3,(H,23,26)(H,24,25);3-6,9-11,23-24H,2,7-8,12H2,1H3
InChIKeyTZWDNRSKQOOCIG-UHFFFAOYSA-N
MW741.60 g/mol
LogP9.68
Rot. Bonds12

About N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine

N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine (PubChem CID 161032958) has the molecular formula C36H36Cl2F6N4O2 and a molecular weight of 741.60 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
PubChem CID161032958
Molecular FormulaC36H36Cl2F6N4O2
Molecular Weight741.60 g/mol
Exact Mass740.21
IUPAC NameN-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
SMILESCc1cc(C(=O)NCCC(=O)Nc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cc1cc(CNCCCNc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O2.C18H20ClF3N2/c1-11-8-12(10-13(9-11)18(20,21)22)17(26)23-7-6-16(25)24-15-4-2-14(19)3-5-15;1-13-9-14(11-15(10-13)18(20,21)22)12-23-7-2-8-24-17-5-3-16(19)4-6-17/h2-5,8-10H,6-7H2,1H3,(H,23,26)(H,24,25);3-6,9-11,23-24H,2,7-8,12H2,1H3
InChIKeyTZWDNRSKQOOCIG-UHFFFAOYSA-N
XLogP9.68
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.60
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 88988711
4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889
N-[3-(5-chloro-2,3-dihydroindol-1-yl)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 70808394
3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide
CID 102463139
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
4-chloro-N-[3-(4-methylsulfanylanilino)-3-oxopropyl]benzamide
CID 9153985
N-(4-chloro-2-methylphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109038512
N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
CID 55862973
3-(benzylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42695490

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine (CID 161032958) is N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine is Cc1cc(C(=O)NCCC(=O)Nc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cc1cc(CNCCCNc2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
The InChIKey is TZWDNRSKQOOCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2.C18H20ClF3N2/c1-11-8-12(10-13(9-11)18(20,21)22)17(26)23-7-6-16(25)24-15-4-2-14(19)3-5-15;1-13-9-14(11-15(10-13)18(20,21)22)12-23-7-2-8-24-17-5-3-16(19)4-6-17/h2-5,8-10H,6-7H2,1H3,(H,23,26)(H,24,25);3-6,9-11,23-24H,2,7-8,12H2,1H3.
What are the key properties of N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine has a molecular weight of 741.60 g/mol, XLogP of 9.68, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 161032958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).